Dear Nicola, All the pseudopotentials are come from the pslibrary.0.3.1. The ones that give ~2.1 eV are pz-lda, and the ones that give ~1.8 eV are pbe. In my calculations, the ecutoff is just 60 Ry.
Your suggestions are great. I will try pseudopotentials from SG15_oncv to see if I can get what I want. Thank you. Regards, Hengxin On Fri, Aug 11, 2017 at 10:11 PM, Nicola Marzari <[email protected]> wrote: > On 11/08/2017 15:10, Tan Hengxin wrote: > >> My value is just ~2.1 eV. >> Maybe my norm-conserving pseudopotentials (NC-PPs) of Zn and O >> are not very good. So I also tried the NC-PPs for Zn and O from >> the pslibrary.0.3.1. However, the gap is even smaller (~1.8 eV). >> (All PPs are based on PBE xc.) >> > > > This already tells you that the pseudopotentials are certainly a problem. > You might have also other problems, of course - but these are one. Where do > the original ones come from? (the ones that give you 2.1)? > > After having seen the SSSP tests I would try the Zn and O from SG15, at > ~100 Ry: http://www.quantum-simulation.org/potentials/sg15_oncv/ > > Can you report what you get? > > Thanks, > > nicola > > -- > ---------------------------------------------------------------------- > Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL > Director, National Centre for Competence in Research NCCR MARVEL, EPFL > http://theossrv1.epfl.ch/Main/Contact http://nccr-marvel.ch/en/project > -- Tan Hengxin Department of physics, THU. Beijing 100084, China Office: B403,New Science Building E-mail:t <e-mail%[email protected]>[email protected]
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